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NdMgSc

Alexandria ALEX

Alex-ID: agm005676978 · Space group: P4/nmm (#129)

Basic Information

Formula
NdMgSc
Alex-ID
agm005676978
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
165.95
ų
Cell a
3.4161
Å
Cell b
3.4192
Å
Cell c
14.6130
Å
α angle
90.00
°
β angle
76.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMgSc
Nd
2.00 · 33.3%
Mg
2.00 · 33.3%
Sc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-25.4047
eV
Raw total energy
-25.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
8.1070
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

NdMg Sc

Computed at

2023-06-19 10:47:21.400661

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676978).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005676978
data_agm005676978
_cell_length_a     3.41613
_cell_length_b     3.41923
_cell_length_c     14.61295
_cell_angle_alpha  90.00180
_cell_angle_beta   76.46329
_cell_angle_gamma  89.99991
_cell_volume       165.94548
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.12744 0.29084 0.50156 1.00000
  Nd2 Nd 0.11760 0.79084 0.01070 1.00000
  Mg1 Mg 0.44315 0.29266 0.18540 1.00000
  Mg2 Mg 0.80108 0.79291 0.32716 1.00000
  Sc1 Sc 0.79484 0.28971 0.83376 1.00000
  Sc2 Sc 0.45046 0.78973 0.67832 1.00000
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